3-hydroxy-8-methoxy-4-methyl-6H-benzo[c]chromen-6-one

• ChemBase ID: 190744
• Molecular Formular: C15H12O4
• Molecular Mass: 256.25338
• Monoisotopic Mass: 256.07355886
• SMILES: c12oc(=O)c3c(c1ccc(c2C)O)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)O
• InChI: InChI=1S/C15H12O4/c1-8-13(16)6-5-11-10-4-3-9(18-2)7-12(10)15(17)19-14(8)11/h3-7,16H,1-2H3
• InChIKey: FHUIWSFQSGCBEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-8-methoxy-4-methyl-6H-benzo[c]chromen-6-one
• IUPAC Traditional name: 3-hydroxy-8-methoxy-4-methylbenzo[c]chromen-6-one

Database IDs

• PubChem SID: 164246654
• PubChem CID: 5407968

CALCULATED PROPERTIES

• Acid pKa: 8.16552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9765806
• LogD (pH = 7.4): 2.9091797
• Log P: 2.9775124
• Molar Refractivity: 70.4244 cm^3
• Polarizability: 27.98873 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds